2812004
  -OEChem-09192612203D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.0599    0.8705    0.0634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063   -0.9158   -0.9256 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -0.8657    1.2474 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.1948   -0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.8656    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -2.4519   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.3404    0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.1553   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.3568   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2959   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -1.2545   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -1.0194    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    1.1178   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -0.4912    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -3.7683   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.8369    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.7723   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -0.1250    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    3.2104    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133    3.1459   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -0.2889    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    3.8648   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    0.5827    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.0365    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.2935    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.9974   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -4.5197    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -3.9373   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -3.8116    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    1.3462    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    1.2268   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076    3.7708    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    3.6557   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    4.9343   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    1.5179    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.3846   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    1.2414    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687   -0.4868    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2812004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 -0.05
11 -0.09
12 0.11
13 0.05
14 1.2
15 0.26
16 -0.15
17 -0.15
18 0.72
19 -0.15
2 -0.34
20 -0.15
21 0.2
22 -0.15
23 -0.15
24 -0.04
25 0.18
26 0.37
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.02
5 -0.57
6 0.31
7 -0.71
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
5 4 9 21 23 24 rings
5 6 7 10 11 12 rings
6 13 16 17 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002AE86400000001

> <PUBCHEM_MMFF94_ENERGY>
56.0339

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18051689946036097401
10162869 55 18342187670716614491
10165383 225 17401798240578040244
10670039 82 18263663813877049140
1100329 8 18266181815141364459
11595378 159 18114727279887034800
11680986 33 17978502363102989603
12011746 2 18410000053673490495
12173636 292 18194964046081584956
12236239 1 17458060469867500602
12553582 1 18336250336446054554
12788726 201 18260540104840861104
13140716 1 18266462203380631434
13402501 40 18272932730731391602
14142880 1 18199756851558266249
14347332 77 18267580217880817662
14790565 3 18411708655693528305
14910302 57 18129958792981320854
14955137 171 18265632020846896339
15131766 46 15122075543621784984
17357779 13 18340751702864608429
19591789 44 18410853269990253041
20510252 161 18340765940601858736
20600515 1 18270135602903844869
21029758 27 18261116313442811505
21285901 2 18273219672795464166
21304253 13 18343305885714433665
21330990 113 18338521829038284585
22907989 373 18191008028656000116
2297311 6 18411709785548748494
23402539 116 18343014501788780335
23557571 272 18413110550572806180
23559900 14 18270958072552036040
23845131 108 17546176203501723369
266924 87 18194392304245400983
283562 15 18339077086499264633
3178227 256 18264222451667922411
335352 9 18411697729849985271
350125 39 17977952280370758339
4409770 3 18261096449129273677
469060 322 18114475478185647000
5104073 3 18199180699550233890
59755656 215 18342743997045033374
81228 2 18266197078964283520

> <PUBCHEM_SHAPE_MULTIPOLES>
461
9.89
3.91
0.99
14.65
1.44
-0.06
-2.84
0.26
-2.93
-0.37
-0.42
0.59
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.167

> <PUBCHEM_SHAPE_VOLUME>
250.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$